(1R,2R,5S,7R)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene

• ChemBase ID: 152284
• Molecular Formular: C15H24
• Molecular Mass: 204.35106
• Monoisotopic Mass: 204.18780077
• SMILES: C[C@@H]1CC[C@@H]2[C@]31CC=C([C@H](C3)C2(C)C)C
• Canonical SMILES: CC1=CC[C@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C
• InChI: InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12-,13+,15-/m1/s1
• InChIKey: IRAQOCYXUMOFCW-GUIRCDHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5S,7R)-2,6,6,8-tetramethyltricyclo[5.3.1.0^1,^5]undec-8-ene
• IUPAC Traditional name: (1R,2R,5S,7R)-2,6,6,8-tetramethyltricyclo[5.3.1.0^1,^5]undec-8-ene
• Synonyms: (+)-1,7-Diepi-α-cedrene; (+)-α-Funebrene; (+)-1,7-二表-α-雪松烯; (+)-α-柏木萜烯

Database IDs

• CAS Number: 50894-66-1
• PubChem SID: 24871660; 162246429
• PubChem CID: 6552024

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.101158
• LogD (pH = 7.4): 4.101158
• Log P: 4.101158
• Molar Refractivity: 65.6944 cm^3
• Polarizability: 25.986029 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 252 °C(lit.)
• Density: 0.925 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.495
• Optical Rotation: [α]20/D +103±1°, neat

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (sum of enantiomers, GC)
• Empirical Formula (Hill Notation): C15H24

DETAILS

Sigma Aldrich - 47991

Packaging
100 mg in glass bottle